@article{10902/31634,
year = {2020},
month = {3},
url = {https://hdl.handle.net/10902/31634},
abstract = {Polarons are physical objects of material science that are hard to capture from first-principles calculations. WO3 is a paradigmatic system to study polarons and here we present calculations of a single self-trapped single polaron in WO3 from density functional theory calculations. Our calculations show that the single polaron is at a higher energy than the fully delocalized solution, in agreement with the experiments where a single polaron is an
excited state of WO3. The symmetry-adapted mode decomposition of the polaron distortions shows that, among numerous modes, a polar zone center mode has the largest contribution and can be at the origin of the observed weak ferroelectricity of WO3.},
organization = {H.H., Ph.G., and E.B. acknowledge the FRS-FNRS, the Consortium des Equipements de Calcul Intensif (CECI), funded by the FRS-FNRS (Grants No. 2.5020.11 and No. 1175545), Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545), and the ARC project AIMED. E.K.H.S. thanks EPSRC (EP/P024904/1). E.A. acknowledges support by the Spanish Ministerio de Economía y Competitividad under Grant No. FIS2015-64886-C5-1-P. PAP acknowledges SFI-DfE (Grant No. 15/IA/3160).},
publisher = {American Physical Society},
publisher = {Physical Review Research},
title = {First-principles characterization of single-electron polaron in WO3},
author = {Bousquet, Eric and Hamdi, Hanen and Aguado Puente, Pablo and Salje, Ekhard K. H. and Artacho, Emilio and Ghosez, Philippe},
}